(3R,6S)-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine-3,8-diol

Details

• Internal ID: eee9ae65-9bd1-4f15-aff1-417d8496aba2
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (3R,6S)-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine-3,8-diol
• SMILES (Canonical): CC1CCC(C(OC2=C1C=C(C(=C2)C)O)(C)C)O
• SMILES (Isomeric): C[C@H]1CC[C@H](C(OC2=C1C=C(C(=C2)C)O)(C)C)O
• InChI: InChI=1S/C15H22O3/c1-9-5-6-14(17)15(3,4)18-13-7-10(2)12(16)8-11(9)13/h7-9,14,16-17H,5-6H2,1-4H3/t9-,14+/m0/s1
• InChI Key: FWVBSUZWRAYTJB-LKFCYVNXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 3.00

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.00%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.77%	92.94%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	89.26%	90.24%
CHEMBL2581	P07339	Cathepsin D	88.90%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	88.53%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.48%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.53%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.88%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.83%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.91%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.43%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.72%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.36%	95.89%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.26%	86.00%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 10467287
• LOTUS: LTS0079185
• wikiData: Q105003592